4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

C15H22BrNO — CID 55224609

IUPAC4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCNC1CC(C)(C)CCc2c(OC)ccc(Br)c21
InChIInChI=1S/C15H22BrNO/c1-15(2)8-7-10-13(18-4)6-5-11(16)14(10)12(9-15)17-3/h5-6,12,17H,7-9H2,1-4H3
InChIKeyRZVOPHKCZWBWBI-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.08
Rot. Bonds2

About 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 55224609) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID55224609
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCNC1CC(C)(C)CCc2c(OC)ccc(Br)c21
InChIInChI=1S/C15H22BrNO/c1-15(2)8-7-10-13(18-4)6-5-11(16)14(10)12(9-15)17-3/h5-6,12,17H,7-9H2,1-4H3
InChIKeyRZVOPHKCZWBWBI-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 55224609) is 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is CNC1CC(C)(C)CCc2c(OC)ccc(Br)c21.
What is the InChIKey of 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is RZVOPHKCZWBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-15(2)8-7-10-13(18-4)6-5-11(16)14(10)12(9-15)17-3/h5-6,12,17H,7-9H2,1-4H3.
What are the key properties of 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 312.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 55224609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).